(Z)-(4-acetylpiperazin-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium

C12H14N6O7 — CID 11501259

IUPAC(Z)-(4-acetylpiperazin-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium
SMILESCC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H14N6O7/c1-9(19)14-4-6-15(7-5-14)18(24)13-25-12-3-2-10(16(20)21)8-11(12)17(22)23/h2-3,8H,4-7H2,1H3/b18-13-
InChIKeyBTKACELKGPWKRE-AQTBWJFISA-N
MW354.28 g/mol
LogP0.84
Rot. Bonds5

About (Z)-(4-acetylpiperazin-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium

(Z)-(4-acetylpiperazin-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium (PubChem CID 11501259) has the molecular formula C12H14N6O7 and a molecular weight of 354.28 g/mol. Its IUPAC name is (Z)-(4-acetylpiperazin-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium.

Molecular Properties

Compound Name(Z)-(4-acetylpiperazin-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium
PubChem CID11501259
Molecular FormulaC12H14N6O7
Molecular Weight354.28 g/mol
Exact Mass354.09
IUPAC Name(Z)-(4-acetylpiperazin-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium
SMILESCC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H14N6O7/c1-9(19)14-4-6-15(7-5-14)18(24)13-25-12-3-2-10(16(20)21)8-11(12)17(22)23/h2-3,8H,4-7H2,1H3/b18-13-
InChIKeyBTKACELKGPWKRE-AQTBWJFISA-N
XLogP0.84
TPSA157.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-(4-acetylpiperazin-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium?
The IUPAC name of (Z)-(4-acetylpiperazin-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium (CID 11501259) is (Z)-(4-acetylpiperazin-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium.
What is the SMILES notation for (Z)-(4-acetylpiperazin-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium?
The canonical SMILES for (Z)-(4-acetylpiperazin-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium is CC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1.
What is the InChIKey of (Z)-(4-acetylpiperazin-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium?
The InChIKey is BTKACELKGPWKRE-AQTBWJFISA-N. The full InChI is InChI=1S/C12H14N6O7/c1-9(19)14-4-6-15(7-5-14)18(24)13-25-12-3-2-10(16(20)21)8-11(12)17(22)23/h2-3,8H,4-7H2,1H3/b18-13-.
What are the key properties of (Z)-(4-acetylpiperazin-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium?
(Z)-(4-acetylpiperazin-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium has a molecular weight of 354.28 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-(4-acetylpiperazin-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium is sourced from PubChem (CID 11501259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).